2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid

C12H8N2O2S — CID 2728386

IUPAC2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)
InChIKeyDPZMSPMBTFFIAN-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.79
Rot. Bonds2

About 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid

2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 2728386) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
PubChem CID2728386
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)
InChIKeyDPZMSPMBTFFIAN-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 59797488
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376
N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51809095
N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42570835
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535829
2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 175200683
N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 45370497
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39033471
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127638
N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 124669566

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid (CID 2728386) is 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-n3cccc3)sc2c1.
What is the InChIKey of 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DPZMSPMBTFFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16).
What are the key properties of 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid?
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 244.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 2728386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).